3-decyl-7,7,9,9-tetramethyl-8-[2-[4-(oxiran-2-ylmethoxy)phenyl]ethoxy]-1,4-dioxa-8-azaspiro[4.5]decane

C32H53NO5 — CID 91028912

About 3-decyl-7,7,9,9-tetramethyl-8-[2-[4-(oxiran-2-ylmethoxy)phenyl]ethoxy]-1,4-dioxa-8-azaspiro[4.5]decane

3-decyl-7,7,9,9-tetramethyl-8-[2-[4-(oxiran-2-ylmethoxy)phenyl]ethoxy]-1,4-dioxa-8-azaspiro[4.5]decane (PubChem CID 91028912) has the molecular formula C32H53NO5 and a molecular weight of 531.78 g/mol. Its IUPAC name is 3-decyl-7,7,9,9-tetramethyl-8-[2-[4-(oxiran-2-ylmethoxy)phenyl]ethoxy]-1,4-dioxa-8-azaspiro[4.5]decane.

Molecular Properties

• Compound Name: 3-decyl-7,7,9,9-tetramethyl-8-[2-[4-(oxiran-2-ylmethoxy)phenyl]ethoxy]-1,4-dioxa-8-azaspiro[4.5]decane
• PubChem CID: 91028912
• Molecular Formula: C32H53NO5
• Molecular Weight: 531.78 g/mol
• Exact Mass: 531.39
• IUPAC Name: 3-decyl-7,7,9,9-tetramethyl-8-[2-[4-(oxiran-2-ylmethoxy)phenyl]ethoxy]-1,4-dioxa-8-azaspiro[4.5]decane
• SMILES: CCCCCCCCCCC1COC2(CC(C)(C)N(OCCc3ccc(OCC4CO4)cc3)C(C)(C)C2)O1
• InChI: InChI=1S/C32H53NO5/c1-6-7-8-9-10-11-12-13-14-28-23-36-32(38-28)24-30(2,3)33(31(4,5)25-32)37-20-19-26-15-17-27(18-16-26)34-21-29-22-35-29/h15-18,28-29H,6-14,19-25H2,1-5H3
• InChIKey: CCFIVBAHQAAWPF-UHFFFAOYSA-N
• XLogP: 7.23
• TPSA: 52.69 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.78
LogP ≤ 5	7.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-decyl-7,7,9,9-tetramethyl-8-[2-[4-(oxiran-2-ylmethoxy)phenyl]ethoxy]-1,4-dioxa-8-azaspiro[4.5]decane?

The IUPAC name of 3-decyl-7,7,9,9-tetramethyl-8-[2-[4-(oxiran-2-ylmethoxy)phenyl]ethoxy]-1,4-dioxa-8-azaspiro[4.5]decane (CID 91028912) is 3-decyl-7,7,9,9-tetramethyl-8-[2-[4-(oxiran-2-ylmethoxy)phenyl]ethoxy]-1,4-dioxa-8-azaspiro[4.5]decane.

What is the SMILES notation for 3-decyl-7,7,9,9-tetramethyl-8-[2-[4-(oxiran-2-ylmethoxy)phenyl]ethoxy]-1,4-dioxa-8-azaspiro[4.5]decane?

The canonical SMILES for 3-decyl-7,7,9,9-tetramethyl-8-[2-[4-(oxiran-2-ylmethoxy)phenyl]ethoxy]-1,4-dioxa-8-azaspiro[4.5]decane is CCCCCCCCCCC1COC2(CC(C)(C)N(OCCc3ccc(OCC4CO4)cc3)C(C)(C)C2)O1.

What is the InChIKey of 3-decyl-7,7,9,9-tetramethyl-8-[2-[4-(oxiran-2-ylmethoxy)phenyl]ethoxy]-1,4-dioxa-8-azaspiro[4.5]decane?

The InChIKey is CCFIVBAHQAAWPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H53NO5/c1-6-7-8-9-10-11-12-13-14-28-23-36-32(38-28)24-30(2,3)33(31(4,5)25-32)37-20-19-26-15-17-27(18-16-26)34-21-29-22-35-29/h15-18,28-29H,6-14,19-25H2,1-5H3.

What are the key properties of 3-decyl-7,7,9,9-tetramethyl-8-[2-[4-(oxiran-2-ylmethoxy)phenyl]ethoxy]-1,4-dioxa-8-azaspiro[4.5]decane?

3-decyl-7,7,9,9-tetramethyl-8-[2-[4-(oxiran-2-ylmethoxy)phenyl]ethoxy]-1,4-dioxa-8-azaspiro[4.5]decane has a molecular weight of 531.78 g/mol, XLogP of 7.23, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-decyl-7,7,9,9-tetramethyl-8-[2-[4-(oxiran-2-ylmethoxy)phenyl]ethoxy]-1,4-dioxa-8-azaspiro[4.5]decane is sourced from PubChem (CID 91028912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).